[CP2K-user] [CP2K:16701] A question about implementation of electrostatics with induced dipoles in CP2K

[Ljiljana Stojanovic]

Dear Prof. Hutter,

Thank you very much for your response and for the references, it is very
helpful. I wasn't aware that this code existed before.
 I will use Tang-Toennies damping functions, I will take a look at the
regtest folder.
Thank you very much once again for your help!

Best wishes,
Ljiljana
.

On Fri, Mar 11, 2022 at 3:24 PM Jürg Hutter <hutter at chem.uzh.ch> wrote:

> Hi
>
> in fact this code is available since 2008! The references are
>
> Aguado, A; Madden, PA.
> JOURNAL OF CHEMICAL PHYSICS, 119 (14), 7471-7483 (2003).
> Ewald summation of electrostatic multipole interactions up to the
> quadrupolar level.
>
> Laino, T; Hutter, J.
> JOURNAL OF CHEMICAL PHYSICS, 129 (7), 074102 (2008).
> Notes on "Ewald summation of electrostatic multipole interactions up to
> quadrupolar level" [J. Chem. Phys. 119, 7471 (2003)].
>
> Examples of usage can be found in the regtests (be careful in adapting to
> your needs!)
>
> cp2k/tests/Fist/regtest-pol
>
> You can use a Tang-Toennies damping.
>
> regards
>
> Juerg Hutter
>
> ________________________________________
> From: cp2k at googlegroups.com <cp2k at googlegroups.com> on behalf of Ljiljana
> Stojanovic <stojanovicmljiljana at gmail.com>
> Sent: Friday, March 11, 2022 3:39 PM
> To: cp2k at googlegroups.com
> Subject: Re: [CP2K:16699] A question about implementation of
> electrostatics with induced dipoles in CP2K
>
> Dear Prof. Hutter,
>
> Thank you very much for your answer. I am sorry to reply a little late. My
> question was related to the implementation of electrostatics with the
> induced dipoles/quadrupoles. I copied below the &POISSON section of the
> input. I thought that this implementation existed only in the developers'
> version of the code, so I was not sure whether it was already possible to
> use it. But later I realised it was implemented in version 9.1, so it can
> be used, I think. I was wondering if I could find somewhere the details
> about the implementation, for example how the interactions between dipoles
> are treated intramolecularly to avoid the polarization catastrophe.
>
> Thank you very much once again.
>
> Best wishes
> Ljiljana
>
> Here is the &POISSON section of he input:
>   &POISSON
>        &MULTIPOLE
>        &END MULTIPOLE
>        &EWALD
>          EWALD_TYPE EWALD
>          RCUT     9.9000000000000021E+00
>          GMAX  71 17 165
>          &MULTIPOLES
>            EPS_POL  3.00000000E-005
>            MAX_IPOL_ITER 400
>            MAX_MULTIPOLE_EXPANSION DIPOLE
>            POL_SCF SELF_CONSISTENT #CONJUGATE_GRADIENT
>          &END MULTIPOLES
>        &END EWALD
>        PERIODIC  XYZ
>      &END POISSON
>
> On Wed, Mar 9, 2022 at 8:30 PM Jürg Hutter <hutter at chem.uzh.ch<mailto:
> hutter at chem.uzh.ch>> wrote:
> Hi
>
> can you give a short input example? I cannot see what method you are
> referring to.
>
> regards
>
> Juerg Hutter
>
> ________________________________________
> From: cp2k at googlegroups.com<mailto:cp2k at googlegroups.com> <
> cp2k at googlegroups.com<mailto:cp2k at googlegroups.com>> on behalf of
> Ljiljana Stojanovic <stojanovicmljiljana at gmail.com<mailto:
> stojanovicmljiljana at gmail.com>>
> Sent: Wednesday, March 9, 2022 1:30 AM
> To: cp2k
> Subject: [CP2K:16681] A question about implementation of electrostatics
> with induced dipoles in CP2K
>
> Dear CP2k developers,
>
> Excuse me to disturb you. I was wondering if I could ask you a question
> about some new implementations in the developers’ version (10.0) of the
> CP2K code. We have recently noticed a new implementation of the multipoles
> in the treatment of the electrostatics. We would like to apply this method
> in our simulations.
> I have compiled this version of the code (the current master brunch) and
> was able to run some preliminary dynamics with Ewald method and with the
> induced dipoles included.
> We were wondering whether this implementation was already tested and ready
> to use. Apart from that, I was wondering if you could please recommend us
> the references that describe the implemented method. It would be very
> appreciated.
> Thank you very much for your help!
>
> Best wishes, Ljiljana
>
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